N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine

C17H27NO2S — CID 65086579

IUPACN-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(Nc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C17H27NO2S/c1-3-7-14-8-6-9-15(13-12-14)18-16-10-4-5-11-17(16)21(2,19)20/h4-5,10-11,14-15,18H,3,6-9,12-13H2,1-2H3
InChIKeyHDEVSIIVYLPMLJ-UHFFFAOYSA-N
MW309.47 g/mol
LogP4.25
Rot. Bonds5

About N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine

N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine (PubChem CID 65086579) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine
PubChem CID65086579
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC NameN-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(Nc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C17H27NO2S/c1-3-7-14-8-6-9-15(13-12-14)18-16-10-4-5-11-17(16)21(2,19)20/h4-5,10-11,14-15,18H,3,6-9,12-13H2,1-2H3
InChIKeyHDEVSIIVYLPMLJ-UHFFFAOYSA-N
XLogP4.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine?
The IUPAC name of N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine (CID 65086579) is N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine.
What is the SMILES notation for N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine?
The canonical SMILES for N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine is CCCC1CCCC(Nc2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine?
The InChIKey is HDEVSIIVYLPMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-7-14-8-6-9-15(13-12-14)18-16-10-4-5-11-17(16)21(2,19)20/h4-5,10-11,14-15,18H,3,6-9,12-13H2,1-2H3.
What are the key properties of N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine?
N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine has a molecular weight of 309.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylphenyl)-4-propylcycloheptan-1-amine is sourced from PubChem (CID 65086579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).